Small data are often used in scientific and engineering research due to the presence of
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …

Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

COVID-19 has resulted in huge numbers of infections and deaths worldwide and brought
the most severe disruptions to societies and economies since the Great Depression …

Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …

The proliferating cell nuclear antigen (PCNA) has emerged as a promising candidate for the
development of novel cancer therapeutics. PCNA is a nononcogenic mediator of DNA …

Predicting the native or near-native binding pose of a small molecule within a protein
binding pocket is an extremely important task in structure-based drug design, especially in …

A wide range of endogenous and xenobiotic organic ions require facilitated transport
systems to cross the plasma membrane for their disposition. In mammals, organic cation …

The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in …

In structure-based virtual screening (SBVS), a binding site on a protein structure is used to
search for ligands with favorable nonbonded interactions. Because it is computationally …